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KL5
KL5
Name:1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea
Formula:C15 H16 B N2 O3 S
SMILES:O[B-]1(O)OCc2ccc(NC(=S)NCc3ccccc3)cc12
InChi:InChI=1S/C15H16BN2O3S/c19-16(20)14-8-13(7-6-12(14)10-21-16)18-15(22)17-9-11-4-2-1-3-5-11/h1-8,19-20H,9-10H2,(H2,17,18,22)/q-1
Definition date:2019-06-03
Last modified:2019-10-18
Release date:2019-08-28
Identifier:1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea
V77
V77
Name:{[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid
Formula:C16 H23 Cl O3
SMILES:c1c(ccc(C(CCCCCCC)OCC(=O)O)c1)Cl
InChi:InChI=1S/C16H23ClO3/c1-2-3-4-5-6-7-15(20-12-16(18)19)13-8-10-14(17)11-9-13/h8-11,15H,2-7,12H2,1H3,(H,18,19)/t15-/m0/s1
Definition date:2018-10-17
Last modified:2019-10-18
Release date:2019-10-23
Identifier:{[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid
H9E
H9E
Name:[5-(bromomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
Formula:C9 H9 B Br O3 S
SMILES:O[B-](O)(O)c1sc2ccc(CBr)cc2c1
InChi:InChI=1S/C9H9BBrO3S/c11-5-6-1-2-8-7(3-6)4-9(15-8)10(12,13)14/h1-4,12-14H,5H2/q-1
Definition date:2018-12-03
Last modified:2019-10-18
Release date:2019-05-15
Identifier:[5-(bromomethyl)-1-benzothiophen-2-yl]-tris(oxidanyl)boranuide
P6J
P6J
Name:N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide
Formula:C22 H21 F2 N5 O3 S
SMILES:COCC12C(C1)C(N=C(S2)N)(C)c3c(F)c(F)cc(c3)NC(=O)c4cnc(cn4)OCC#C
InChi:InChI=1S/C22H21F2N5O3S/c1-4-5-32-17-10-26-15(9-27-17)19(30)28-12-6-13(18(24)14(23)7-12)21(2)16-8-22(16,11-31-3)33-20(25)29-21/h1,6-7,9-10,16H,5,8,11H2,2-3H3,(H2,25,29)(H,28,30)/t16-,21+,22+/m0/s1
Definition date:2019-08-01
Last modified:2019-10-18
Release date:2019-10-23
Identifier:N-{3-[(1S,5S,6S)-3-amino-1-(methoxymethyl)-5-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4,5-difluorophenyl}-5-[(prop-2-yn-1-yl)oxy]pyrazine-2-carboxamide
Q3P
Q3P
Name:N~6~-glycyl-L-lysine
Formula:C8 H17 N3 O3
SMILES:C(CN)(NCCCCC(N)C(O)=O)=O
InChi:InChI=1S/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1
Definition date:2019-09-16
Last modified:2019-10-18
Release date:2019-10-23
Identifier:N~6~-glycyl-L-lysine
KUJ
KUJ
Name:(3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione
Formula:C35 H54 O8
SMILES:C(C(=C/C(C)CCC([C@H]=[C@H]C(C)C1C(CC(O1)C(C)OC)C)O)C3C2CCCC(C)C2C(C)/C(O3)=C4/C(=O)COC4=O)O
InChi:InChI=1S/C35H54O8/c1-19(11-13-26(37)14-12-21(3)32-22(4)16-29(42-32)24(6)40-7)15-25(17-36)34-27-10-8-9-20(2)30(27)23(5)33(43-34)31-28(38)18-41-35(31)39/h12,14-15,19-24,26-27,29-30,32,34,36-37H,8-11,13,16-18H2,1-7H3/b14-12+,25-15+,33-31+/t19-,20-,21+,22+,23+,24+,26+,27+,29-,30-,32+,34-/m1/s1
Definition date:2019-01-16
Last modified:2019-10-18
Release date:2019-10-23
Identifier:(3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione
OJ7
OJ7
Name:3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methyl-1H-indole
Formula:C15 H10 Cl F3 N2
SMILES:c31c(nc(c1c2c(Cl)cc(cn2)C(F)(F)F)C)cccc3
InChi:InChI=1S/C15H10ClF3N2/c1-8-13(10-4-2-3-5-12(10)21-8)14-11(16)6-9(7-20-14)15(17,18)19/h2-7,21H,1H3
Definition date:2019-06-25
Last modified:2019-10-18
Release date:2019-10-23
Identifier:3-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-methyl-1H-indole
MVY
MVY
Name:methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
Formula:C14 H16 Cl F N2 O3
SMILES:c1c(ccc(c1F)Cl)NC(C2CCCN(C(=O)OC)C2)=O
InChi:InChI=1S/C14H16ClFN2O3/c1-21-14(20)18-6-2-3-9(8-18)13(19)17-10-4-5-11(15)12(16)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19)/t9-/m0/s1
Definition date:2019-04-22
Last modified:2019-10-18
Release date:2019-10-23
Identifier:methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
M2B
M2B
Name:5-Amino-1-Phenylpyrazole-4-Carboxamide
Formula:C10 H10 N4 O
SMILES:NC(=O)c1cnn(c2ccccc2)c1N
InChi:InChI=1S/C10H10N4O/c11-9-8(10(12)15)6-13-14(9)7-4-2-1-3-5-7/h1-6H,11H2,(H2,12,15)
Definition date:2019-10-02
Last modified:2019-10-18
Release date:2019-10-23
Identifier:5-azanyl-1-phenyl-pyrazole-4-carboxamide
MW4
MW4
Name:ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
Formula:C15 H18 Cl F N2 O3
SMILES:c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)C2)=O
InChi:InChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1
Definition date:2019-04-22
Last modified:2019-10-18
Release date:2019-10-23
Identifier:ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
MWA
MWA
Name:(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
Formula:C13 H16 Cl F N2 O3 S
SMILES:c2(NC(C1CN(CCC1)S(C)(=O)=O)=O)ccc(c(c2)F)Cl
InChi:InChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1
Definition date:2019-04-23
Last modified:2019-10-18
Release date:2019-10-23
Identifier:(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
MWD
MWD
Name:(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
Formula:C16 H21 Cl F N3 O2
SMILES:O=C(C1CCCN(C(NCCC)=O)C1)Nc2ccc(c(c2)F)Cl
InChi:InChI=1S/C16H21ClFN3O2/c1-2-7-19-16(23)21-8-3-4-11(10-21)15(22)20-12-5-6-13(17)14(18)9-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1
Definition date:2019-04-23
Last modified:2019-10-18
Release date:2019-10-23
Identifier:(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
OK3
OK3
Name:(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
Formula:C17 H18 B N2 O6
SMILES:NCc1ccc(cc1)C(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
InChi:InChI=1S/C17H18BN2O6/c19-9-10-4-6-11(7-5-10)16(21)20-14-8-12-2-1-3-13(17(22)23)15(12)26-18(14,24)25/h1-7,14,24-25H,8-9,19H2,(H,20,21)(H,22,23)/q-1/t14-/m0/s1
Definition date:2015-12-08
Last modified:2019-10-18
Release date:2016-08-10
Identifier:(4~{R})-4-[[4-(aminomethyl)phenyl]carbonylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
OK7
OK7
Name:N-(thiophen-2-yl)acetamide
Formula:C6 H7 N O S
SMILES:CC(=O)Nc1sccc1
InChi:InChI=1S/C6H7NOS/c1-5(8)7-6-3-2-4-9-6/h2-4H,1H3,(H,7,8)
Definition date:2019-06-26
Last modified:2019-10-18
Release date:2019-10-23
Identifier:N-(thiophen-2-yl)acetamide
9SF
9SF
Name:3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
Formula:C16 H19 N3 O3
SMILES:N=2c1ccccc1C(N(C=2)CC(=O)CC3NCCCC3O)=O
InChi:InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1
Definition date:2018-07-17
Last modified:2019-10-18
Release date:2019-10-23
Identifier:3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
9GF
9GF
Name:2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
Formula:C24 H40 O3
SMILES:CCCCCCC(C)(C)c2ccc(C1C(CCC(C1)O)CCCO)c(c2)O
InChi:InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
Definition date:2018-04-20
Last modified:2019-10-18
Release date:2019-10-23
Identifier:2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
9GL
9GL
Name:5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide
Formula:C24 H28 Cl N3 O
SMILES:CCc1c(nc2ccc(cc12)Cl)C(NCCc3ccc(cc3)N4CCCCC4)=O
InChi:InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
Definition date:2018-04-20
Last modified:2019-10-18
Release date:2019-10-23
Identifier:5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide
BI7
BI7
Name:3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium
Formula:C22 H28 Cl N4 O3 S
SMILES:C[N+](C)(C)CCCN1C(=O)[CH]2[CH]3CCCN3[CH]([CH]2C1=O)c4cc(on4)c5sc(Cl)cc5
InChi:InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)18-14-6-4-9-25(14)20(19(18)22(26)29)13-12-15(30-24-13)16-7-8-17(23)31-16/h7-8,12,14,18-20H,4-6,9-11H2,1-3H3/q+1/t14-,18-,19-,20-/m0/s1
Definition date:2008-08-28
Last modified:2019-10-18
Identifier:3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium
6M4
6M4
Name:1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium
Formula:C7 H8 B O3
SMILES:c1c2c(ccc1)[B+](OC2)(O)O
InChi:InChI=1S/C7H8BO3/c9-8(10)7-4-2-1-3-6(7)5-11-8/h1-4,9-10H,5H2/q-1
Definition date:2016-05-04
Last modified:2019-10-18
Release date:2016-10-19
Identifier:1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium
8HO
8HO
Name:2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
Formula:C19 H16 N2 O5
SMILES:Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12
InChi:InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
Definition date:2017-07-11
Last modified:2019-10-18
Release date:2019-10-23
Identifier:2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
BO6
BO6
Name:3,6-bis[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9H-carbazole
Formula:C28 H25 N3
SMILES:C[n+]1ccc(C=Cc2ccc3[nH]c4ccc(C=Cc5cc[n+](C)cc5)cc4c3c2)cc1
InChi:InChI=1S/C28H24N3/c1-30-15-11-21(12-16-30)3-5-23-7-9-27-25(19-23)26-20-24(8-10-28(26)29-27)6-4-22-13-17-31(2)18-14-22/h3-20H,1-2H3/q+1/p+1
Definition date:2019-02-25
Last modified:2019-10-18
Release date:2019-10-23
Identifier:3,6-bis[(~{E})-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-9~{H}-carbazole
BVZ
BVZ
Name:[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide
Formula:C21 H25 B N3 O5 S
SMILES:O[B-](O)(O)c1ccccc1CN2CCCN(CC2)[S](=O)(=O)c3cccc4cnccc34
InChi:InChI=1S/C21H25BN3O5S/c26-22(27,28)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)31(29,30)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-28H,4,11-14,16H2/q-1
Definition date:2017-10-19
Last modified:2019-10-18
Release date:2018-10-31
Identifier:[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide
DN0
DN0
Name:2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide
Formula:C26 H29 N3 O3
SMILES:O=C(Cc1ccc(cn1)c2ccc(OCCN3CCOCC3)cc2)NCc4ccccc4
InChi:InChI=1S/C26H29N3O3/c30-26(28-19-21-4-2-1-3-5-21)18-24-9-6-23(20-27-24)22-7-10-25(11-8-22)32-17-14-29-12-15-31-16-13-29/h1-11,20H,12-19H2,(H,28,30)
Definition date:2019-08-15
Last modified:2019-10-18
Release date:2019-10-23
Identifier:2-[5-[4-(2-morpholin-4-ylethoxy)phenyl]pyridin-2-yl]-~{N}-(phenylmethyl)ethanamide
DU0
DU0
Name:2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol
Formula:C32 H52 O5
SMILES:C[CH]1CC[C]2(OC1)O[CH]3C[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]4(C)[CH]3[CH]2C)OCCC(CO)CO
InChi:InChI=1S/C32H52O5/c1-20-7-13-32(36-19-20)21(2)29-28(37-32)16-27-25-6-5-23-15-24(35-14-10-22(17-33)18-34)8-11-30(23,3)26(25)9-12-31(27,29)4/h5,20-22,24-29,33-34H,6-19H2,1-4H3/t20-,21+,24+,25-,26+,27+,28+,29+,30+,31+,32-/m1/s1
Definition date:2019-08-27
Last modified:2019-10-18
Release date:2019-10-23
Identifier:2-[2-[(1~{S},2~{S},4~{S},5'~{R},6~{R},7~{S},8~{R},9~{S},12~{S},13~{R},16~{S})-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-oxane]-16-yl]oxyethyl]propane-1,3-diol
AH3
AH3
Name:7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:C13 H17 N O3
SMILES:c2c1c(CCN(C1)C=O)cc(c2OCC)OC
InChi:InChI=1S/C13H17NO3/c1-3-17-13-7-11-8-14(9-15)5-4-10(11)6-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3
Definition date:2018-11-01
Last modified:2019-10-18
Release date:2019-10-23
Identifier:7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

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